| Detailed ab initio prediction of lysozyme-antibody complex with 1.6 A accuracy. | |
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MedLine Citation:
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PMID: 7656055 Owner: NLM Status: MEDLINE |
Abstract/OtherAbstract:
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The fundamental event in biological assembly is association of two biological macromolecules. Here we present a successful, accurate ab initio prediction of the binding of uncomplexed lysozyme to the HyHel5 antibody. The prediction combines pseudo Brownian Monte Carlo minimization with a biased-probability global side-chain placement procedure. It was effected in an all-atom representation, with ECEPP/2 potentials complemented with the surface energy, side-chain entropy and electrostatic polarization free energy. The near-native solution found was surprisingly close to the crystallographic structure (root-mean-square deviation of 1.57 A for all backbone atoms of lysozyme) and had a considerably lower energy (by 20 kcal mol-1) than any other solution. |
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Authors:
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M Totrov; R Abagyan |
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Publication Detail:
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Type: Journal Article |
Journal Detail:
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Title: Nature structural biology Volume: 1 ISSN: 1072-8368 ISO Abbreviation: Nat. Struct. Biol. Publication Date: 1994 Apr |
Date Detail:
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Created Date: 1995-10-05 Completed Date: 1995-10-05 Revised Date: 2003-11-14 |
Medline Journal Info:
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Nlm Unique ID: 9421566 Medline TA: Nat Struct Biol Country: UNITED STATES |
Other Details:
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Languages: eng Pagination: 259-63 Citation Subset: IM |
Affiliation:
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European Molecular Biology Laboratory, Heidelberg, Germany. |
Export Citation:
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| MeSH Terms | |
Descriptor/Qualifier:
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Animals Antigen-Antibody Complex / chemistry* Binding Sites Electrochemistry Models, Molecular Monte Carlo Method Muramidase / chemistry*, immunology* Protein Conformation Thermodynamics |
| Chemical | |
Reg. No./Substance:
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0/Antigen-Antibody Complex; EC 3.2.1.17/Muramidase |
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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